1-N-cyclohepta-1,3,5-trien-1-yl-1-N,4-N,4-N-triphenylbenzene-1,4-diamine

C31H26N2 — CID 142961371

IUPAC1-N-cyclohepta-1,3,5-trien-1-yl-1-N,4-N,4-N-triphenylbenzene-1,4-diamine
SMILESC1=CC=C(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccccc3)cc2)CC=C1
InChIInChI=1S/C31H26N2/c1-2-7-15-26(14-6-1)32(27-16-8-3-9-17-27)30-22-24-31(25-23-30)33(28-18-10-4-11-19-28)29-20-12-5-13-21-29/h1-14,16-25H,15H2
InChIKeyZAVZXJFOIGWBGY-UHFFFAOYSA-N
MW426.56 g/mol
LogP8.69
Rot. Bonds6

About 1-N-cyclohepta-1,3,5-trien-1-yl-1-N,4-N,4-N-triphenylbenzene-1,4-diamine

1-N-cyclohepta-1,3,5-trien-1-yl-1-N,4-N,4-N-triphenylbenzene-1,4-diamine (PubChem CID 142961371) has the molecular formula C31H26N2 and a molecular weight of 426.56 g/mol. Its IUPAC name is 1-N-cyclohepta-1,3,5-trien-1-yl-1-N,4-N,4-N-triphenylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-cyclohepta-1,3,5-trien-1-yl-1-N,4-N,4-N-triphenylbenzene-1,4-diamine
PubChem CID142961371
Molecular FormulaC31H26N2
Molecular Weight426.56 g/mol
Exact Mass426.21
IUPAC Name1-N-cyclohepta-1,3,5-trien-1-yl-1-N,4-N,4-N-triphenylbenzene-1,4-diamine
SMILESC1=CC=C(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccccc3)cc2)CC=C1
InChIInChI=1S/C31H26N2/c1-2-7-15-26(14-6-1)32(27-16-8-3-9-17-27)30-22-24-31(25-23-30)33(28-18-10-4-11-19-28)29-20-12-5-13-21-29/h1-14,16-25H,15H2
InChIKeyZAVZXJFOIGWBGY-UHFFFAOYSA-N
XLogP8.69
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-cyclohepta-1,3,5-trien-1-yl-N-phenyl-8-[8-(N-phenylanilino)dibenzothiophen-2-yl]dibenzothiophen-2-amine
CID 137469119
1-cyclohepta-1,3,5-trien-1-yl-1-[4-(N-phenylanilino)phenyl]ethanol
CID 172725867
5-methyl-N,N-diphenylcyclohepta-1,3,5-trien-1-amine
CID 144696503
N-cyclopenta-1,3-dien-1-yl-N-cyclopenta-1,2,4-trien-1-ylaniline
CID 134425987
ethane;1-N,1-N,4-N,4-N-tetraphenylbenzene-1,4-diamine
CID 91310242
N-(5-methylcyclohexa-1,3-dien-1-yl)-N-phenyl-4-[4-(N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]aniline
CID 146294835
4-tert-butyl-N-cyclohexa-1,3-dien-1-yl-N-phenylaniline
CID 163765036
N-(4-cyclohepta-2,4,6-trien-1-ylphenyl)-N-(4-phenylphenyl)-4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]cyclohepta-1,3,5-trien-1-amine
CID 138723022
1-N-[4-[4-(N-[4-(4-methyl-N-(4-methylphenyl)anilino)cyclohexa-1,3-dien-1-yl]anilino)phenyl]phenyl]-4-N,4-N-bis(4-methylphenyl)-1-N-phenylbenzene-1,4-diamine
CID 138636998
N-cyclohexa-1,3-dien-1-yl-N-phenyl-4-[4-(N-phenylanilino)phenyl]sulfonylaniline
CID 170319221
benzene;N-(4-cyclohepta-1,3,5-trien-1-ylphenyl)-4-methyl-N-(4-phenylphenyl)aniline;4-phenyl-N-(4-phenylphenyl)aniline
CID 143529579
N-benzyl-N-cyclopenta-1,3-dien-1-ylaniline
CID 137467025

Frequently Asked Questions

What is the IUPAC name of 1-N-cyclohepta-1,3,5-trien-1-yl-1-N,4-N,4-N-triphenylbenzene-1,4-diamine?
The IUPAC name of 1-N-cyclohepta-1,3,5-trien-1-yl-1-N,4-N,4-N-triphenylbenzene-1,4-diamine (CID 142961371) is 1-N-cyclohepta-1,3,5-trien-1-yl-1-N,4-N,4-N-triphenylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-cyclohepta-1,3,5-trien-1-yl-1-N,4-N,4-N-triphenylbenzene-1,4-diamine?
The canonical SMILES for 1-N-cyclohepta-1,3,5-trien-1-yl-1-N,4-N,4-N-triphenylbenzene-1,4-diamine is C1=CC=C(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccccc3)cc2)CC=C1.
What is the InChIKey of 1-N-cyclohepta-1,3,5-trien-1-yl-1-N,4-N,4-N-triphenylbenzene-1,4-diamine?
The InChIKey is ZAVZXJFOIGWBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2/c1-2-7-15-26(14-6-1)32(27-16-8-3-9-17-27)30-22-24-31(25-23-30)33(28-18-10-4-11-19-28)29-20-12-5-13-21-29/h1-14,16-25H,15H2.
What are the key properties of 1-N-cyclohepta-1,3,5-trien-1-yl-1-N,4-N,4-N-triphenylbenzene-1,4-diamine?
1-N-cyclohepta-1,3,5-trien-1-yl-1-N,4-N,4-N-triphenylbenzene-1,4-diamine has a molecular weight of 426.56 g/mol, XLogP of 8.69, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-cyclohepta-1,3,5-trien-1-yl-1-N,4-N,4-N-triphenylbenzene-1,4-diamine is sourced from PubChem (CID 142961371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).